3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid

C25H28Cl2N2O2S — CID 166023324

IUPAC3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCc2ccccc2)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2N2O2S/c1-17(2)15-22-24(19-10-11-20(26)21(27)16-19)28-25(32-22)29(14-12-23(30)31)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,30,31)
InChIKeyHOPCZSJNBWGOIR-UHFFFAOYSA-N
MW491.48 g/mol
LogP7.23
Rot. Bonds11

About 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid

3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid (PubChem CID 166023324) has the molecular formula C25H28Cl2N2O2S and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
PubChem CID166023324
Molecular FormulaC25H28Cl2N2O2S
Molecular Weight491.48 g/mol
Exact Mass490.12
IUPAC Name3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid
SMILESCC(C)Cc1sc(N(CCCc2ccccc2)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2N2O2S/c1-17(2)15-22-24(19-10-11-20(26)21(27)16-19)28-25(32-22)29(14-12-23(30)31)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,30,31)
InChIKeyHOPCZSJNBWGOIR-UHFFFAOYSA-N
XLogP7.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid (CID 166023324) is 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid is CC(C)Cc1sc(N(CCCc2ccccc2)CCC(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid?
The InChIKey is HOPCZSJNBWGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2S/c1-17(2)15-22-24(19-10-11-20(26)21(27)16-19)28-25(32-22)29(14-12-23(30)31)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,16-17H,6,9,12-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid?
3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid has a molecular weight of 491.48 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-(3-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 166023324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).